8,34-ditert-butyl-21-but-2-ynyl-47-methyl-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17(26),18,20,22,24,27(55),28,30(39),31,33,35,37,40,42(53),43(52),44,46,48,50-heptacosaene;oxovanadium(2+)

C61H46N8OV — CID 58918437

About 8,34-ditert-butyl-21-but-2-ynyl-47-methyl-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17(26),18,20,22,24,27(55),28,30(39),31,33,35,37,40,42(53),43(52),44,46,48,50-heptacosaene;oxovanadium(2+)

8,34-ditert-butyl-21-but-2-ynyl-47-methyl-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17(26),18,20,22,24,27(55),28,30(39),31,33,35,37,40,42(53),43(52),44,46,48,50-heptacosaene;oxovanadium(2+) (PubChem CID 58918437) has the molecular formula C61H46N8OV and a molecular weight of 958.04 g/mol. Its IUPAC name is 8,34-ditert-butyl-21-but-2-ynyl-47-methyl-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17(26),18,20,22,24,27(55),28,30(39),31,33,35,37,40,42(53),43(52),44,46,48,50-heptacosaene;oxovanadium(2+).

Molecular Properties

• Compound Name: 8,34-ditert-butyl-21-but-2-ynyl-47-methyl-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17(26),18,20,22,24,27(55),28,30(39),31,33,35,37,40,42(53),43(52),44,46,48,50-heptacosaene;oxovanadium(2+)
• PubChem CID: 58918437
• Molecular Formula: C61H46N8OV
• Molecular Weight: 958.04 g/mol
• Exact Mass: 957.32
• IUPAC Name: 8,34-ditert-butyl-21-but-2-ynyl-47-methyl-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17(26),18,20,22,24,27(55),28,30(39),31,33,35,37,40,42(53),43(52),44,46,48,50-heptacosaene;oxovanadium(2+)
• SMILES: CC#CCc1ccc2cc3c(cc2c1)-c1nc-3nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cc5ccc(C(C)(C)C)cc5cc41)-c1cc4ccc(C)cc4cc1-3)c1cc3ccc(C(C)(C)C)cc3cc21.O=[V+2]
• InChI: InChI=1S/C61H46N8.O.V/c1-9-10-11-33-13-15-35-25-45-49(29-39(35)21-33)57-64-53(45)67-59-50-30-40-22-42(60(3,4)5)18-16-36(40)26-46(50)54(68-59)63-56-48-28-38-20-32(2)12-14-34(38)24-44(48)52(62-56)66-58-51-31-41-23-43(61(6,7)8)19-17-37(41)27-47(51)55(65-57)69-58;;/h12-31H,11H2,1-8H3;;/q-2;;+2
• InChIKey: AFIBNQRBLNBJSW-UHFFFAOYSA-N
• XLogP: 14.09
• TPSA: 122.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	958.04
LogP ≤ 5	14.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8,34-ditert-butyl-21-but-2-ynyl-47-methyl-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17(26),18,20,22,24,27(55),28,30(39),31,33,35,37,40,42(53),43(52),44,46,48,50-heptacosaene;oxovanadium(2+)?

The IUPAC name of 8,34-ditert-butyl-21-but-2-ynyl-47-methyl-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17(26),18,20,22,24,27(55),28,30(39),31,33,35,37,40,42(53),43(52),44,46,48,50-heptacosaene;oxovanadium(2+) (CID 58918437) is 8,34-ditert-butyl-21-but-2-ynyl-47-methyl-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17(26),18,20,22,24,27(55),28,30(39),31,33,35,37,40,42(53),43(52),44,46,48,50-heptacosaene;oxovanadium(2+).

What is the SMILES notation for 8,34-ditert-butyl-21-but-2-ynyl-47-methyl-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17(26),18,20,22,24,27(55),28,30(39),31,33,35,37,40,42(53),43(52),44,46,48,50-heptacosaene;oxovanadium(2+)?

The canonical SMILES for 8,34-ditert-butyl-21-but-2-ynyl-47-methyl-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17(26),18,20,22,24,27(55),28,30(39),31,33,35,37,40,42(53),43(52),44,46,48,50-heptacosaene;oxovanadium(2+) is CC#CCc1ccc2cc3c(cc2c1)-c1nc-3nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cc5ccc(C(C)(C)C)cc5cc41)-c1cc4ccc(C)cc4cc1-3)c1cc3ccc(C(C)(C)C)cc3cc21.O=[V+2].

What is the InChIKey of 8,34-ditert-butyl-21-but-2-ynyl-47-methyl-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17(26),18,20,22,24,27(55),28,30(39),31,33,35,37,40,42(53),43(52),44,46,48,50-heptacosaene;oxovanadium(2+)?

The InChIKey is AFIBNQRBLNBJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H46N8.O.V/c1-9-10-11-33-13-15-35-25-45-49(29-39(35)21-33)57-64-53(45)67-59-50-30-40-22-42(60(3,4)5)18-16-36(40)26-46(50)54(68-59)63-56-48-28-38-20-32(2)12-14-34(38)24-44(48)52(62-56)66-58-51-31-41-23-43(61(6,7)8)19-17-37(41)27-47(51)55(65-57)69-58;;/h12-31H,11H2,1-8H3;;/q-2;;+2.

What are the key properties of 8,34-ditert-butyl-21-but-2-ynyl-47-methyl-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17(26),18,20,22,24,27(55),28,30(39),31,33,35,37,40,42(53),43(52),44,46,48,50-heptacosaene;oxovanadium(2+)?

8,34-ditert-butyl-21-but-2-ynyl-47-methyl-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17(26),18,20,22,24,27(55),28,30(39),31,33,35,37,40,42(53),43(52),44,46,48,50-heptacosaene;oxovanadium(2+) has a molecular weight of 958.04 g/mol, XLogP of 14.09, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8,34-ditert-butyl-21-but-2-ynyl-47-methyl-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17(26),18,20,22,24,27(55),28,30(39),31,33,35,37,40,42(53),43(52),44,46,48,50-heptacosaene;oxovanadium(2+) is sourced from PubChem (CID 58918437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).